1JR4

CATECHOL O-METHYLTRANSFERASE BISUBSTRATE-INHIBITOR COMPLEX

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ENRAF-NONIUS FR571
Temperature [K]	110
Detector technology	IMAGE PLATE
Collection date	2000-12-19
Detector	MARRESEARCH
Wavelength(s)	1.54
Spacegroup name	P 32 2 1
Unit cell lengths	50.600, 50.600, 167.700
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	24.210 - 2.630
Rwork	0.223
R-free	0.28000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	UNPUBLISHED COMT TERNARY COMPLEX (WINKLER F.)
RMSD bond length	0.007
RMSD bond angle	23.500 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNX (2000)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.700
High resolution limit [Å]	2.600 *	2.630
Rmerge	0.054 *	0.279 *
Number of reflections	22407
<I/σ(I)>	10.2	2.7
Completeness [%]	97.8	95.4
Redundancy	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	5.5	293	25% PEG 8000, 100mM ammonium sulfate, 100 mM bis-Tris, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG8000	25 (%)
2	1	reservoir	ammonium sulfate	100 (mM)
3	1	reservoir	Bis-Tris	100 (mM)	pH5.5
4	1	drop	COMT	10 (mg/ml)
5	1	drop		5 (mM)
6	1	drop	inhibitor 3	1.6 (mM)